smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(C)(C)OC(=O)N[C@@](C)(C1CCCC1)[C@@H](O)C=C1CCCCC1 | 2,024,563,045 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C@@H1][Branch1][C][O][C][=C][C][C][C][C][C][Ring1][=Branch1] |
C[C@@H](CCNC(=O)CCc1ncc[nH]1)Nc1ncccc1C#N | 1,099,032,085 | [C][C@@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][NH1][Ring1][Branch1][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N] |
COc1cccc2c1[C@H](C(=O)O[C@@H](C)C(=O)NCc1ccco1)CC2 | 1,772,945,196 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] |
CN(C(=O)CC1(c2ccccc2)CC1)C1CN(C(=O)C=C2CCC2)C1 | 1,585,430,809 | [C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2][C][Ring1][O] |
C/C=C(\C)C(=O)N1CCC[C@@H](N(CCO)C(=O)CCCCCC)C1 | 1,290,480,557 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][P][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring2][Ring1][C] |
CC[C@@H]1[C@@H](NC(=O)C2(CF)CCC2)CCN1C(=O)C(F)=C(C)C | 1,282,282,144 | [C][C][C@@H1][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][C][Ring1][=Branch1][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][Branch1][C][F][=C][Branch1][C][C][C] |
CCC[C@H](N)CCN1CC(N(C)CC(C)C)C1 | 2,017,465,614 | [C][C][C][C@H1][Branch1][C][N][C][C][N][C][C][Branch1][O][N][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch2] |
CN[C@@H](COC[C@H]1C[C@]1(C)COC)C(C)C | 1,902,116,426 | [C][N][C@@H1][Branch1][#C][C][O][C][C@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][O][C][C][Branch1][C][C][C] |
C[C@H](N)[C@@H]1C[C@H]1[C@H](O)C[C@H]1[C@H]2CCC[C@H]21 | 1,962,403,519 | [C][C@H1][Branch1][C][N][C@@H1][C][C@H1][Ring1][Ring1][C@H1][Branch1][C][O][C][C@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
Cc1cnc(CCN2NC(=O)C[C@H]2C)c(C)c1 | 1,654,668,630 | [C][C][=C][N][=C][Branch1][=C][C][C][N][N][C][=Branch1][C][=O][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring1][S] |
Cc1c(I)nc[nH]c1=NCC[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 | 2,008,291,253 | [C][C][=C][Branch1][C][I][N][=C][NH1][C][Ring1][#Branch1][=N][C][C][C@@H1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
CCCn1ccnc1N1CC[C@]2(O)C[C@@H]2C1 | 2,242,831,025 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][N][C][C][C@][Branch1][C][O][C][C@@H1][Ring1][Ring2][C][Ring1][Branch2] |
Cc1ccc(NC(=O)C(=O)NC[C@@H](O)CN2CCC(C)CC2)cc1NC(=O)CCN(C)C | 467,622,789 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C] |
COCC1(CS(=O)(=O)NCCc2nc(=O)o[nH]2)CCC1 | 651,678,669 | [C][O][C][C][Branch2][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][C][=Branch1][C][=O][O][NH1][Ring1][=Branch1][C][C][C][Ring1][P] |
CN[C@H](C[C@H]1C=CCC1)c1ccc2c(c1)N(C(=O)OC(C)(C)C)CC2 | 2,035,603,313 | [C][N][C@H1][Branch1][=Branch2][C][C@H1][C][=C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
CN1CCN(c2ccc(C(=O)N3CC4(CCCN4C(=O)c4cncc(O)c4)C3)cc2)CC1 | 1,846,218,047 | [C][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][P][C][=C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][#C] |
CCN(C)[C@@H](C)C(=O)Nc1ccccc1N | 37,078,189 | [C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N] |
CCO[C@H]1[C@@H](C(=O)NCC(F)F)[C@H]1C | 906,871,227 | [C][C][O][C@H1][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][F][C@H1][Ring1][#Branch2][C] |
CO[C@H](C1CC1)[C@H](N)Cc1cc(C)n(C)n1 | 688,081,198 | [C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][N][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1] |
Cc1ncccc1CN1C[C@@H]2CC[C@H]2C1=O | 1,990,710,728 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C@@H1][C][C][C@H1][Ring1][Ring2][C][Ring1][#Branch1][=O] |
Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)OCc2nnc(-c3c(Cl)cccc3Cl)o2)c1 | 726,639,628 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][P][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=N][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][O][Ring1][=N][=C][Ring2][Ring1][=N] |
CC1(C)CNC[C@@H]1NC[C@@H]1C[C@]12CC2(F)F | 1,876,070,190 | [C][C][Branch1][C][C][C][N][C][C@@H1][Ring1][=Branch1][N][C][C@@H1][C][C@][Ring1][Ring1][C][C][Ring1][Ring1][Branch1][C][F][F] |
Cc1ccc(CNC(=O)C(=O)N(C)C[C@H](C)C(C)(C)C)c(Cl)n1 | 1,353,816,462 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][Cl][=N][Ring2][Ring1][=Branch1] |
CO[C@H]1C=C[C@@H](NC(=N)NCC(C)C)C1 | 1,974,693,514 | [C][O][C@H1][C][=C][C@@H1][Branch1][=N][N][C][=Branch1][C][=N][N][C][C][Branch1][C][C][C][C][Ring1][=N] |
CC1(C)[C@@H](NC(=O)N2CCC(O)CC2)C1(F)F | 1,914,063,440 | [C][C][Branch1][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Ring1][=C][Branch1][C][F][F] |
CC(C)c1ncsc1C(=O)N(C)[C@H](C)CNC(=O)[C@H](C)C1CC1 | 1,395,072,308 | [C][C][Branch1][C][C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1] |
CCCC(=O)N[C@H]1CCCN(Cc2cn(C)c(=O)n(C)c2=O)C1 | 92,708,597 | [C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=Branch2][=O][C][Ring1][P] |
CCc1cc(CN2C[C@H]3CC[C@@H]3C2)n(C)n1 | 1,989,606,008 | [C][C][C][C][=C][Branch1][=N][C][N][C][C@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring1][=C] |
CC(C)(C)OC(=O)N1CCC(C)(C)[C@@H]1[C@H](N)c1ncn(CC2CC2)n1 | 2,028,223,778 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C@H1][Branch1][C][N][C][N][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][=Ring1][=Branch2] |
CC(C)CNC[C@@]1([C@@H]2COC[C@H]2O)CC1(C)C | 1,949,690,645 | [C][C][Branch1][C][C][C][N][C][C@@][Branch1][=Branch2][C@@H1][C][O][C][C@H1][Ring1][Branch1][O][C][C][Ring1][=Branch2][Branch1][C][C][C] |
C[C@H](NC(=O)N1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1)c1ccc(-n2cccn2)cc1 | 466,969,489 | [C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] |
COc1ccc(C(=O)N2CCCC23CN(C(=O)Cn2c(=O)n(C)c4ccccc42)C3)cc1 | 1,844,939,813 | [C][O][C][=C][C][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=C] |
O=C(N[C@H]1C[C@H](NCCOc2ccc(F)cc2)C1)[C@@H]1CCC[C@@H]2C[C@H]21 | 1,731,447,078 | [O][=C][Branch2][Ring1][=Branch2][N][C@H1][C][C@H1][Branch1][S][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][C@@H1][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1] |
CN([C@H]1CCSC1)[C@@H](CN)C1(NC(=O)OC(C)(C)C)CCCC1 | 1,902,178,645 | [C][N][Branch1][Branch2][C@H1][C][C][S][C][Ring1][Branch1][C@@H1][Branch1][Ring1][C][N][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][=N] |
CO[C@@H]1CN(C(=O)OCc2ccccc2)[C@](C)(C(=O)N[C@H]2c3ccccc3OC[C@H]2F)C1 | 1,133,479,645 | [C][O][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Ring1][#Branch2][F][C][Ring2][Ring1][=C] |
COc1ccc(C(=O)OCCN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)NC(C)(C)C | 914,624,343 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] |
CC=CCCCn1ncc(NCCNC(=O)OC(C)(C)C)cc1=O | 2,215,477,899 | [C][C][=C][C][C][C][N][N][=C][C][Branch2][Ring1][C][N][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring1][P][=O] |
COc1ncc([C@]2(N)CCN(C(=O)OC(C)(C)C)C[C@H]2C)cc1F | 2,213,428,414 | [C][O][C][=N][C][=C][Branch2][Ring1][N][C@][Branch1][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=C][C][C][=C][Ring2][Ring1][Branch1][F] |
C[C@@H]1CC(F)(F)CCN1[C@]1(C(=O)O)CC[C@@H]1N | 2,305,111,944 | [C][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C][C][N][Ring1][Branch2][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][#Branch1][N] |
CCn1cc([C@@H](O)[C@@H]2CCCCN2)cn1 | 87,198,935 | [C][C][N][C][=C][Branch1][=N][C@@H1][Branch1][C][O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=N][Ring1][=N] |
N[C@@H]1CC[C@@](F)(c2cnn3c2CCCC3)C1 | 686,883,346 | [N][C@@H1][C][C][C@@][Branch1][C][F][Branch1][=C][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][#C] |
CN[C@H]1CCC[C@H](CSC2COC2)C1 | 403,919,533 | [C][N][C@H1][C][C][C][C@H1][Branch1][=Branch2][C][S][C][C][O][C][Ring1][Ring2][C][Ring1][N] |
COCCn1cc(Cn2c([C@H]3CCCCO3)nnc2N2CCC[C@@H](C(=O)OC)C2)cn1 | 1,555,570,176 | [C][O][C][C][N][C][=C][Branch2][Ring2][Ring1][C][N][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C][=N][Ring2][Ring1][O] |
C[C@@H]1CC[C@H](CN(C)C(=O)[C@H]2CC[C@H](N)C2)O1 | 1,910,027,754 | [C][C@@H1][C][C][C@H1][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1][O][Ring1][S] |
CCC[C@H](NN)c1ccc2cnn(C)c2n1 | 2,210,794,614 | [C][C][C][C@H1][Branch1][Ring1][N][N][C][=C][C][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring1][#Branch2] |
Cc1ccc(CNC(=O)CN2CCCC[C@H]2c2nccn2C)cc1 | 1,848,594,359 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][#Branch1] |
C[C@H]1[C@@H](C)[C@@H]1C(=O)N1CC[C@@]2(CCC[C@@H]2N)C1 | 1,998,449,485 | [C][C@H1][C@@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Branch2][C][C][C][C@@H1][Ring1][Branch1][N][C][Ring1][#Branch2] |
COc1ccc(Br)c(Nc2ncnc(N)c2OC)c1 | 134,910,049 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][#C][N][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][O][C][=C][Ring1][P] |
C[C@H]1CN(C(=O)c2ccc(CNS(=O)(=O)N3C[C@@H](C)OC[C@H]3C)cc2)C[C@H](C)O1 | 462,520,437 | [C][C@H1][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][C@H1][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][N] |
O=C(NC1C[C@@H]2C[C@H]2C1)[C@@]12C[C@H]3CC[C@H](N3)[C@@H]1C2 | 2,308,871,433 | [O][=C][Branch1][N][N][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][C@@][C][C@H1][C][C][C@H1][Branch1][Ring2][N][Ring1][Branch1][C@@H1][Ring1][Branch2][C][Ring1][=Branch2] |
C[C@@H]1[C@@H](O)CCN(c2ncc(Cl)n2C)[C@H]1C | 1,903,266,550 | [C][C@@H1][C@@H1][Branch1][C][O][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][Cl][N][Ring1][=Branch1][C][C@H1][Ring1][=C][C] |
Cc1ccc(CCNC[C@@H](C)NC(=O)c2ccn(C(C)C)n2)cc1 | 1,483,172,840 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] |
CS(=O)(=O)CC[C@@H](N)[C@H](O)c1nc2nccnc2s1 | 2,268,497,165 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C][=N][C][=N][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2] |
C[C@H]1[C@H](O)C[C@H]2CC[C@H]1N2C(=O)c1csc(-c2ccc(O)cc2)n1 | 871,106,994 | [C][C@H1][C@H1][Branch1][C][O][C][C@H1][C][C][C@H1][Ring1][Branch2][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][N] |
C[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C/c3ccsc3)CCO2)C1)n1ccnn1 | 1,833,142,787 | [C][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][/C][=C][/C][C][=C][S][C][=Ring1][Branch1][C][C][O][Ring1][#C][C][Ring2][Ring1][Branch1][N][C][=C][N][=N][Ring1][Branch1] |
Fc1cccc(-c2nc(CSc3nnc(-c4ccc(Br)cc4)o3)co2)c1 | 26,007,906 | [F][C][=C][C][=C][C][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][#Branch1][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring1][N][=C][O][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] |
O=C(O)C[C@H]1CCCC[C@H]1NC(=O)c1ncccc1Br | 309,722,496 | [O][=C][Branch1][C][O][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][Br] |
OC[C@@H]1CSCCN1C[C@H]1CC12CC2 | 722,590,034 | [O][C][C@@H1][C][S][C][C][N][Ring1][=Branch1][C][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
COc1ccc([C@H](N)C(C)(C)O)c(C)n1 | 1,935,235,061 | [C][O][C][=C][C][=C][Branch1][=N][C@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][C][=N][Ring1][=N] |
CCN(C[C@@H](C)N)CC12COC(CF)(C1)C2 | 1,993,897,151 | [C][C][N][Branch1][#Branch1][C][C@@H1][Branch1][C][C][N][C][C][C][O][C][Branch1][Ring1][C][F][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][Branch2] |
C[C@@](O)(CC(=O)O)[C@H](O)c1ccc(Cl)cc1 | 1,951,498,912 | [C][C@@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
C1CC[C@@H]2[C@H](C1)[C@H]2N[C@@H]1COC2(COC2)C1 | 2,244,359,841 | [C][C][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C@H1][Ring1][Ring2][N][C@@H1][C][O][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][Branch2] |
C[C@@H](CNC(=O)c1cccc2ncccc12)NC(=O)CCC(C)(F)F | 1,373,012,835 | [C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][F][F] |
CC(C)(CN1CCNCC1)Nc1c(F)cccc1Br | 2,116,782,491 | [C][C][Branch1][C][C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br] |
CN(C(=O)CCCC(=O)C1CC1)[C@H]1CCOC1 | 448,931,904 | [C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C@H1][C][C][O][C][Ring1][Branch1] |
CCNCc1n[nH]c(=N[C@@H]2[C@@H](C)C[C@H]2C)o1 | 1,901,097,154 | [C][C][N][C][C][=N][NH1][C][=Branch1][N][=N][C@@H1][C@@H1][Branch1][C][C][C][C@H1][Ring1][Branch1][C][O][Ring1][N] |
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1CCSCC1)C2)c1cccn(C(F)F)c1=O | 1,797,996,018 | [O][=C][Branch2][Ring1][=N][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][S][C][C][Ring1][=Branch1][C][Ring1][S][C][=C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2][=O] |
COc1ccccc1[C@H](CNC(=O)[C@]1([C@H]2CCCCO2)CCCO1)NC(=O)OC(C)(C)C | 1,525,996,892 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C@][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][C][O][Ring1][O][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1CN(c2cncc(C#N)n2)CC[C@H]1NC(=O)Cc1cc[nH]n1 | 1,067,380,067 | [C][C@@H1][C][N][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C][C@H1][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][=C][NH1][N][=Ring1][Branch1] |
CO[C@H](C)CCN(C)[C@]1(CN)CC[C@@H]2C[C@@H]2C1 | 1,908,086,408 | [C][O][C@H1][Branch1][C][C][C][C][N][Branch1][C][C][C@][Branch1][Ring1][C][N][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch2] |
Cc1ccc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)c(OCC(F)(F)F)c1 | 919,869,992 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=C][O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring1][#C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#C] |
C[C@H]1CN(CCCNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C[C@H](C)O1 | 818,377,077 | [C][C@H1][C][N][Branch2][Ring2][#Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring1][P][C][C@H1][Branch1][C][C][O][Ring2][Ring1][=C] |
C[C@@H]1CCO[C@H]1C[C@H](O)C1CCOCC1 | 1,918,146,093 | [C][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][C@H1][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1] |
COC[C@@H]1C[C@@H]1Cn1cncc1CC(C)(C)N | 2,015,841,498 | [C][O][C][C@@H1][C][C@@H1][Ring1][Ring1][C][N][C][=N][C][=C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][N] |
CS(=O)(=O)C[C@H]1CCN(C(=O)C(=O)Nc2cc(Cl)ccc2OC[C@@H]2CCCO2)C1 | 551,189,803 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring2][Ring1][Branch2] |
CC[C@@H](CCN)CC[C@@H](O)c1ccnnc1 | 1,992,788,802 | [C][C][C@@H1][Branch1][Ring2][C][C][N][C][C][C@@H1][Branch1][C][O][C][=C][C][=N][N][=C][Ring1][=Branch1] |
CC1(C)CS(=O)(=O)C[C@H](c2cc(F)c(Cl)cc2Cl)N1 | 90,358,038 | [C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][N][Ring2][Ring1][C] |
CC(C)(C)OC(=O)N1CCC(C2(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)CC2)CC1 | 1,463,338,272 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring2][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=Branch2] |
C[C@H]1CCn2ncc(C(=O)N(C)CCOCc3ccccc3)c2C1 | 569,929,940 | [C][C@H1][C][C][N][N][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1] |
C[C@@H](CN(C)[C@@H]1CCC(=O)NC1=O)NC(=O)c1ccc(O)nc1 | 1,722,913,807 | [C][C@@H1][Branch2][Ring1][C][C][N][Branch1][C][C][C@@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1] |
C[C@H](C(=O)NC[C@@H]1CCCCCN1CCO)c1cc2ccccc2o1 | 1,448,261,437 | [C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
C[C@H]1CN(C(=O)c2cccn3ccnc23)C[C@@H]1CNCCCCCF | 1,733,554,893 | [C][C@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C@@H1][Ring1][S][C][N][C][C][C][C][C][F] |
CNCc1cccc(COC[C@H]2CCN2C)c1 | 2,299,044,530 | [C][N][C][C][=C][C][=C][C][Branch1][O][C][O][C][C@H1][C][C][N][Ring1][Ring2][C][=C][Ring1][=C] |
CN1CC[C@](C)(COc2ccc(=N)[nH]c2)C1 | 2,246,299,365 | [C][N][C][C][C@][Branch1][C][C][Branch1][=C][C][O][C][C][=C][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1][C][Ring1][#C] |
C#CCSCCNC(=O)c1ccnc(NC(=O)C(C)C)c1 | 293,309,081 | [C][#C][C][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][N] |
CCC[C@H](NC(C)=O)C(=O)N1CC[C@@]2(CN(C(=O)CCc3c(C)noc3C)CCO2)C1 | 1,785,446,669 | [C][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][O][Ring1][P][C][Ring2][Ring1][Branch1] |
CC(C)[C@H](N)CCOCc1cc(Cl)n(C)n1 | 1,983,095,936 | [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][C][O][C][C][C][=C][Branch1][C][Cl][N][Branch1][C][C][N][=Ring1][#Branch1] |
CCCC(=O)N(C)[C@H]1CC[S@](=N)(=O)C1 | 725,352,089 | [C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][S@][=Branch1][C][=N][=Branch1][C][=O][C][Ring1][#Branch1] |
COC(=O)C[C@@]1(CN)C[C@H]2C[C@H]1CC2(F)F | 1,975,596,117 | [C][O][C][=Branch1][C][=O][C][C@@][Branch1][Ring1][C][N][C][C@H1][C][C@H1][Ring1][#Branch1][C][C][Ring1][Branch1][Branch1][C][F][F] |
Cc1cccc([C@@H](C)C(=O)N[C@H]2C[C@H](CNC(=O)C3(C)CC3)C2)c1 | 1,404,818,468 | [C][C][=C][C][=C][C][Branch2][Ring1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][N][=C][Ring2][Ring1][#Branch1] |
C[C@H]1C[C@@H](C)C[C@H](NC(=O)[C@@H]2NCC[C@@H]2C)C1 | 299,968,364 | [C][C@H1][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C@@H1][N][C][C][C@@H1][Ring1][Branch1][C][C][Ring1][S] |
CCN(C(=O)Nc1cccc(NC(=O)C2CC2)c1)[C@@H]1CCN(C)C1 | 665,459,534 | [C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1] |
C=CCCC(=O)NC[C@@H]1CN(C(=O)CCc2cc(C)on2)C[C@H]1O | 1,081,338,177 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C@H1][Ring1][#C][O] |
Cn1ccc(N2CCC[C@H](NC(=O)c3ccccc3S(=O)(=O)C(F)(F)F)C2=O)n1 | 742,017,527 | [C][N][C][=C][C][Branch2][Ring2][#Branch2][N][C][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][=Branch1][=O][=N][Ring2][Ring1][N] |
CC[C@H](CNC(=O)N1CCC[C@@](C)(OC)C1)C(=O)OC(C)(C)C | 925,690,059 | [C][C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCc1nc(NN)cc(N(C)Cc2cccc(Br)c2)n1 | 162,071,163 | [C][C][C][=N][C][Branch1][Ring1][N][N][=C][C][Branch1][P][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] |
C[C@H](CCS(C)(=O)=O)OC(=O)CCCOc1ccccc1Cl | 185,668,674 | [C][C@H1][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
CC[S@](C)(=O)=NC[C@@H]1CC[C@@H]2COC[C@@H]2O1 | 1,904,642,657 | [C][C][S@][Branch1][C][C][=Branch1][C][=O][=N][C][C@@H1][C][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][O][Ring1][=Branch2] |
CC/C=C/CCN1C[C@H]2CC[C@H]1CN2C(=O)c1n[nH]c2c1CCC2 | 1,276,495,788 | [C][C][/C][=C][/C][C][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1] |
CN(CCCC1CCOCC1)C1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12 | 1,364,539,360 | [C][N][Branch1][N][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=N][Ring1][N] |